(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one

C6H8O3 — CID 59608543

IUPAC(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one
SMILES[2H]C1([2H])O[C@]2([2H])OCC(=O)[C@@H]2C1([2H])[2H]
InChIInChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i1D2,2D2,6D
InChIKeyZAOPDCXUXVLHMW-YIOOYBHUSA-N
MW133.16 g/mol
LogP-0.05
Rot. Bonds

About (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one

(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one (PubChem CID 59608543) has the molecular formula C6H8O3 and a molecular weight of 133.16 g/mol. Its IUPAC name is (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one.

Molecular Properties

Compound Name(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one
PubChem CID59608543
Molecular FormulaC6H8O3
Molecular Weight133.16 g/mol
Exact Mass133.08
IUPAC Name(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one
SMILES[2H]C1([2H])O[C@]2([2H])OCC(=O)[C@@H]2C1([2H])[2H]
InChIInChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i1D2,2D2,6D
InChIKeyZAOPDCXUXVLHMW-YIOOYBHUSA-N
XLogP-0.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one?
The IUPAC name of (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one (CID 59608543) is (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one.
What is the SMILES notation for (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one?
The canonical SMILES for (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one is [2H]C1([2H])O[C@]2([2H])OCC(=O)[C@@H]2C1([2H])[2H].
What is the InChIKey of (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one?
The InChIKey is ZAOPDCXUXVLHMW-YIOOYBHUSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i1D2,2D2,6D.
What are the key properties of (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one?
(3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one has a molecular weight of 133.16 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4,4,5,5,6a-pentadeuterio-3aH-furo[2,3-b]furan-3-one is sourced from PubChem (CID 59608543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).